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

• ChemBase编号: 817326
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C1CCCC1)CC=C)C
• Canonical SMILES: C=CCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-5-12-25(17-8-6-7-9-17)21(26)14-18-15-28-20-11-10-16(22(27)23(2)3)13-19(20)24(18)4/h5,10-11,13,17-18H,1,6-9,12,14-15H2,2-4H3
• InChIKey: JIMLZCBPWHESCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5512075
• LogD (pH = 7.4): 2.5512102
• Log P: 2.5512102
• 摩尔折射率: 111.4983 cm^3
• 极化性: 42.111572 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6