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

• ChemBase编号: 743080
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(CC=C)CCC)C
• Canonical SMILES: CCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)CC=C
• InChI: InChI=1S/C20H29N3O3/c1-6-10-23(11-7-2)19(24)13-16-14-26-18-9-8-15(20(25)21(3)4)12-17(18)22(16)5/h6,8-9,12,16H,1,7,10-11,13-14H2,2-5H3
• InChIKey: JXDNBYQWOFHBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-{[(prop-2-en-1-yl)(propyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-{[(prop-2-en-1-yl)(propyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[allyl(propyl)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): 2.075837
• LogD (pH = 7.4): 2.0758386
• Log P: 2.0758388
• 摩尔折射率: 104.3577 cm^3
• 极化性: 39.157875 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7