3-({[1-(hydroxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 497022
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)NC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-22(2)19(26)14-6-7-17-16(10-14)23(3)15(12-27-17)11-18(25)21-20(13-24)8-4-5-9-20/h6-7,10,15,24H,4-5,8-9,11-13H2,1-3H3,(H,21,25)
• InChIKey: UJBLZZZCZJDPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(hydroxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-({[1-(hydroxymethyl)cyclopentyl]carbamoyl}methyl)-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-(2-{[1-(hydroxymethyl)cyclopentyl]amino}-2-oxoethyl)-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8299492
• LogD (pH = 7.4): 0.8299508
• Log P: 0.82995105
• 摩尔折射率: 103.6208 cm^3
• 极化性: 39.32101 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.99
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5